N-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 606480
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(N2CCC(Nc3ncccn3)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H21N7/c1-14-12-17(25-18(23-14)15-4-2-7-20-13-15)26-10-5-16(6-11-26)24-19-21-8-3-9-22-19/h2-4,7-9,12-13,16H,5-6,10-11H2,1H3,(H,21,22,24)
• InChIKey: AUSHOPWKAZZYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-[1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167947
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7614555
• LogD (pH = 7.4): 2.2213619
• Log P: 2.2318695
• 摩尔折射率: 113.6352 cm^3
• 极化性: 38.241444 Å^3
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4